(4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

C31H33N5O6 — CID 23777441

About (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777441) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777441
• Molecular Formula: C31H33N5O6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)NC(CO)CO
• InChI: InChI=1S/C31H33N5O6/c32-36-35-27-12-5-4-11-26(27)28-31(30(40)33-24(20-38)21-39,17-6-10-22-8-2-1-3-9-22)34-29(42-28)23-13-15-25(16-14-23)41-19-7-18-37/h1-6,8-16,24,28,37-39H,7,17-21H2,(H,33,40)/b10-6+/t28-,31-/m1/s1
• InChIKey: IAOZIOIJBYTURY-NNOVNTLCSA-N
• XLogP: 4.22
• TPSA: 169.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23777441) is (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)NC(CO)CO.

What is the InChIKey of (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is IAOZIOIJBYTURY-NNOVNTLCSA-N. The full InChI is InChI=1S/C31H33N5O6/c32-36-35-27-12-5-4-11-26(27)28-31(30(40)33-24(20-38)21-39,17-6-10-22-8-2-1-3-9-22)34-29(42-28)23-13-15-25(16-14-23)41-19-7-18-37/h1-6,8-16,24,28,37-39H,7,17-21H2,(H,33,40)/b10-6+/t28-,31-/m1/s1.

What are the key properties of (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 571.63 g/mol, XLogP of 4.22, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).